butane;hexane;1,3,5-trimethylpyrazole

C16H34N2 — CID 176922404

IUPACbutane;hexane;1,3,5-trimethylpyrazole
SMILESCCCC.CCCCCC.Cc1cc(C)n(C)n1
InChIInChI=1S/C6H10N2.C6H14.C4H10/c1-5-4-6(2)8(3)7-5;1-3-5-6-4-2;1-3-4-2/h4H,1-3H3;3-6H2,1-2H3;3-4H2,1-2H3
InChIKeyKLEXGUUBTHDWGD-UHFFFAOYSA-N
MW254.46 g/mol
LogP5.43
Rot. Bonds4

About butane;hexane;1,3,5-trimethylpyrazole

butane;hexane;1,3,5-trimethylpyrazole (PubChem CID 176922404) has the molecular formula C16H34N2 and a molecular weight of 254.46 g/mol. Its IUPAC name is butane;hexane;1,3,5-trimethylpyrazole.

Molecular Properties

Compound Namebutane;hexane;1,3,5-trimethylpyrazole
PubChem CID176922404
Molecular FormulaC16H34N2
Molecular Weight254.46 g/mol
Exact Mass254.27
IUPAC Namebutane;hexane;1,3,5-trimethylpyrazole
SMILESCCCC.CCCCCC.Cc1cc(C)n(C)n1
InChIInChI=1S/C6H10N2.C6H14.C4H10/c1-5-4-6(2)8(3)7-5;1-3-5-6-4-2;1-3-4-2/h4H,1-3H3;3-6H2,1-2H3;3-4H2,1-2H3
InChIKeyKLEXGUUBTHDWGD-UHFFFAOYSA-N
XLogP5.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.46
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pentane;1,3,5-trimethylpyrazole
CID 143472504
1-(2,5-dimethylpyrazol-3-yl)-N-methylheptan-1-amine
CID 105126365
1-(2,5-dimethylpyrazol-3-yl)heptan-1-amine
CID 105126222
1-(2,5-dimethylpyrazol-3-yl)-N-methylpentan-1-amine
CID 105125646
tributyl-(2,5-dimethylpyrazol-3-yl)stannane
CID 59164497
1-(2,5-dimethylpyrazol-3-yl)octylhydrazine
CID 105293599
1-(2,5-dimethylpyrazol-3-yl)-N-ethylheptan-1-amine
CID 105125896
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]octan-1-amine
CID 115573303
5-heptan-4-yl-1,3-dimethylpyrazole
CID 143472478
1-(2,5-dimethylpyrazol-3-yl)-N-methylundecan-2-amine
CID 104996240
1-(3,5-dimethylpyrazol-1-yl)nonan-1-one
CID 3287387
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine
CID 62579927

Frequently Asked Questions

What is the IUPAC name of butane;hexane;1,3,5-trimethylpyrazole?
The IUPAC name of butane;hexane;1,3,5-trimethylpyrazole (CID 176922404) is butane;hexane;1,3,5-trimethylpyrazole.
What is the SMILES notation for butane;hexane;1,3,5-trimethylpyrazole?
The canonical SMILES for butane;hexane;1,3,5-trimethylpyrazole is CCCC.CCCCCC.Cc1cc(C)n(C)n1.
What is the InChIKey of butane;hexane;1,3,5-trimethylpyrazole?
The InChIKey is KLEXGUUBTHDWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.C6H14.C4H10/c1-5-4-6(2)8(3)7-5;1-3-5-6-4-2;1-3-4-2/h4H,1-3H3;3-6H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;hexane;1,3,5-trimethylpyrazole?
butane;hexane;1,3,5-trimethylpyrazole has a molecular weight of 254.46 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;hexane;1,3,5-trimethylpyrazole is sourced from PubChem (CID 176922404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).